propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate

C12H14Cl2N2O2 — CID 169365902

IUPACpropan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(/N=C(/N)CCl)c1
InChIInChI=1S/C12H14Cl2N2O2/c1-7(2)18-12(17)8-3-4-9(14)10(5-8)16-11(15)6-13/h3-5,7H,6H2,1-2H3,(H2,15,16)
InChIKeyWXBSMQUDMOVIDF-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.13
Rot. Bonds4

About propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate

propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate (PubChem CID 169365902) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate
PubChem CID169365902
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Namepropan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(/N=C(/N)CCl)c1
InChIInChI=1S/C12H14Cl2N2O2/c1-7(2)18-12(17)8-3-4-9(14)10(5-8)16-11(15)6-13/h3-5,7H,6H2,1-2H3,(H2,15,16)
InChIKeyWXBSMQUDMOVIDF-UHFFFAOYSA-N
XLogP3.13
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
propan-2-yl 3-chloro-4-hydroxybenzoate
CID 60643108
3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
CID 169365893
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
2-chloro-N'-(3-chloro-4-propan-2-yloxyphenyl)ethanimidamide
CID 169368709
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate?
The IUPAC name of propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate (CID 169365902) is propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate.
What is the SMILES notation for propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate?
The canonical SMILES for propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate is CC(C)OC(=O)c1ccc(Cl)c(/N=C(/N)CCl)c1.
What is the InChIKey of propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate?
The InChIKey is WXBSMQUDMOVIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2/c1-7(2)18-12(17)8-3-4-9(14)10(5-8)16-11(15)6-13/h3-5,7H,6H2,1-2H3,(H2,15,16).
What are the key properties of propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate?
propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate has a molecular weight of 289.16 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate is sourced from PubChem (CID 169365902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).